REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3gfu_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLAVDQTRYI FRGDKDALTI TVTNNDKERT FGGQAWVDNI VEKDTRPTFV DATA SEQUENCE VTPSFFKVKP NGQQTLRIIM ASDHLPKDKE SVYWLNLQDI PPALEGSGIA DATA SEQUENCE VALRTKLKLF YRPKALLEGR KGAEEGISLQ SRPDGRTMLV NTTPYIFAIG DATA SEQUENCE SLLDGNGKKI ATDNGTTQKL LMFMPGDEVQ VKGNVVKVDS LNDYGELQTW DATA SEQUENCE TINKKKPAAP E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.304 174.600 -0.493 0.000 1.055 1 S CA 0.000 57.589 58.200 -1.019 0.000 1.107 1 S CB 0.000 62.932 63.200 -0.447 0.000 0.593 2 L N 1.927 122.962 121.223 -0.314 0.000 2.456 2 L HA 0.606 4.971 4.340 0.043 0.000 0.272 2 L C 0.406 177.246 176.870 -0.050 0.000 1.189 2 L CA 0.109 54.898 54.840 -0.087 0.000 0.846 2 L CB 0.249 42.331 42.059 0.038 0.000 1.111 2 L HN 0.802 nan 8.230 nan 0.000 0.475 3 A N 2.710 125.525 122.820 -0.009 0.000 2.574 3 A HA 0.772 5.118 4.320 0.043 0.000 0.297 3 A C -0.827 176.782 177.584 0.042 0.000 1.062 3 A CA -0.565 51.479 52.037 0.011 0.000 0.686 3 A CB 1.913 20.909 19.000 -0.008 0.000 1.285 3 A HN 0.507 nan 8.150 nan 0.000 0.403 4 V N -1.452 118.508 119.914 0.077 0.000 3.019 4 V HA 0.609 4.755 4.120 0.043 0.000 0.317 4 V C 0.383 176.568 176.094 0.152 0.000 1.094 4 V CA 0.121 62.495 62.300 0.124 0.000 1.000 4 V CB 1.492 33.420 31.823 0.175 0.000 1.060 4 V HN 0.727 nan 8.190 nan 0.000 0.443 5 D N -0.316 120.195 120.400 0.185 0.000 2.224 5 D HA 0.026 4.692 4.640 0.043 0.000 0.205 5 D C 0.578 176.948 176.300 0.117 0.000 0.965 5 D CA 1.165 55.248 54.000 0.138 0.000 0.852 5 D CB 0.116 40.994 40.800 0.130 0.000 0.947 5 D HN 0.749 nan 8.370 nan 0.000 0.494 6 Q N -0.754 119.123 119.800 0.128 0.000 2.351 6 Q HA 0.361 4.727 4.340 0.043 0.000 0.273 6 Q C 0.869 176.843 176.000 -0.043 0.000 1.077 6 Q CA -0.144 55.609 55.803 -0.083 0.000 0.843 6 Q CB 1.488 29.934 28.738 -0.485 0.000 1.367 6 Q HN 0.330 nan 8.270 nan 0.000 0.449 7 T N -2.364 112.168 114.554 -0.036 0.000 3.144 7 T HA 0.425 4.800 4.350 0.043 0.000 0.249 7 T C 0.351 175.073 174.700 0.037 0.000 1.089 7 T CA 0.021 62.146 62.100 0.042 0.000 0.989 7 T CB 0.293 69.201 68.868 0.068 0.000 0.992 7 T HN 0.306 nan 8.240 nan 0.000 0.540 8 R N -0.431 119.985 120.500 -0.140 0.000 2.594 8 R HA 0.594 4.959 4.340 0.043 0.000 0.265 8 R C -2.131 173.912 176.300 -0.429 0.000 1.070 8 R CA -0.627 55.433 56.100 -0.068 0.000 0.909 8 R CB 1.706 31.987 30.300 -0.030 0.000 1.243 8 R HN 0.251 nan 8.270 nan 0.000 0.455 9 Y N 2.005 122.392 120.300 0.146 0.000 2.512 9 Y HA 0.570 5.144 4.550 0.041 0.000 0.348 9 Y C -0.421 175.592 175.900 0.188 0.000 0.990 9 Y CA -0.819 57.343 58.100 0.103 0.000 1.033 9 Y CB 1.826 40.315 38.460 0.048 0.000 1.259 9 Y HN 0.346 nan 8.280 nan 0.000 0.461 10 I N 3.302 124.008 120.570 0.227 0.000 2.355 10 I HA 0.218 4.414 4.170 0.043 0.000 0.288 10 I C -0.983 175.228 176.117 0.157 0.000 0.999 10 I CA -0.339 61.075 61.300 0.189 0.000 1.163 10 I CB 0.819 38.831 38.000 0.019 0.000 1.316 10 I HN 0.467 nan 8.210 nan 0.000 0.454 11 F N 6.498 126.485 119.950 0.062 0.000 2.421 11 F HA 0.457 5.011 4.527 0.044 0.000 0.358 11 F C 0.599 176.387 175.800 -0.019 0.000 1.115 11 F CA -0.398 57.635 58.000 0.055 0.000 1.160 11 F CB 0.305 39.350 39.000 0.075 0.000 1.123 11 F HN 0.363 nan 8.300 nan 0.000 0.508 12 R N 3.750 124.245 120.500 -0.008 0.000 2.265 12 R HA 0.195 4.560 4.340 0.043 0.000 0.314 12 R C 1.399 177.737 176.300 0.064 0.000 1.053 12 R CA 0.242 56.325 56.100 -0.027 0.000 0.931 12 R CB 1.092 31.350 30.300 -0.070 0.000 1.024 12 R HN 0.989 nan 8.270 nan 0.000 0.457 13 G N 2.231 110.966 108.800 -0.108 0.000 2.517 13 G HA2 -0.313 3.673 3.960 0.043 0.000 0.222 13 G HA3 -0.313 3.673 3.960 0.043 0.000 0.222 13 G C 0.730 175.714 174.900 0.139 0.000 1.109 13 G CA 1.140 46.246 45.100 0.009 0.000 0.746 13 G HN 0.759 nan 8.290 nan 0.000 0.576 14 D N -0.907 119.535 120.400 0.069 0.000 2.340 14 D HA 0.126 4.791 4.640 0.043 0.000 0.217 14 D C 0.637 176.971 176.300 0.057 0.000 1.081 14 D CA 0.061 54.098 54.000 0.061 0.000 0.842 14 D CB 0.248 41.065 40.800 0.027 0.000 0.934 14 D HN 0.014 nan 8.370 nan 0.000 0.511 15 K N -0.597 119.845 120.400 0.070 0.000 2.281 15 K HA 0.406 4.752 4.320 0.043 0.000 0.242 15 K C 0.508 177.173 176.600 0.110 0.000 0.971 15 K CA 0.036 56.334 56.287 0.018 0.000 0.834 15 K CB 1.291 33.719 32.500 -0.120 0.000 1.181 15 K HN 0.020 nan 8.250 nan 0.000 0.435 16 D N 0.174 120.620 120.400 0.077 0.000 2.355 16 D HA 0.336 5.002 4.640 0.043 0.000 0.218 16 D C 0.453 176.870 176.300 0.196 0.000 1.004 16 D CA 1.044 55.133 54.000 0.147 0.000 0.880 16 D CB 0.389 nan 40.800 nan 0.000 0.911 16 D HN 0.610 nan 8.370 nan 0.000 0.528 17 A N -1.374 121.439 122.820 -0.011 0.000 2.544 17 A HA 0.638 4.983 4.320 0.043 0.000 0.291 17 A C -2.176 175.091 177.584 -0.529 0.000 1.055 17 A CA -0.508 51.475 52.037 -0.090 0.000 0.651 17 A CB 0.875 19.891 19.000 0.026 0.000 1.296 17 A HN 0.728 nan 8.150 nan 0.000 0.431 18 L N 0.334 121.331 121.223 -0.376 0.000 2.362 18 L HA 0.810 5.175 4.340 0.043 0.000 0.275 18 L C -0.481 176.312 176.870 -0.129 0.000 0.998 18 L CA 0.269 54.922 54.840 -0.312 0.000 0.820 18 L CB 2.077 43.979 42.059 -0.261 0.000 1.270 18 L HN 0.698 nan 8.230 nan 0.000 0.415 19 T N 6.282 120.764 114.554 -0.119 0.000 2.779 19 T HA 0.693 5.069 4.350 0.043 0.000 0.280 19 T C -0.441 174.184 174.700 -0.125 0.000 0.987 19 T CA -0.087 61.955 62.100 -0.097 0.000 0.966 19 T CB 0.656 69.483 68.868 -0.068 0.000 0.933 19 T HN 0.434 nan 8.240 nan 0.000 0.442 20 I N 2.257 122.726 120.570 -0.168 0.000 2.582 20 I HA 0.344 4.539 4.170 0.043 0.000 0.292 20 I C -0.009 176.013 176.117 -0.158 0.000 1.066 20 I CA -0.810 60.349 61.300 -0.235 0.000 1.053 20 I CB 2.524 40.236 38.000 -0.480 0.000 1.241 20 I HN 0.473 nan 8.210 nan 0.000 0.421 21 T N 4.976 119.472 114.554 -0.098 0.000 2.744 21 T HA 0.425 4.801 4.350 0.043 0.000 0.291 21 T C -0.203 174.464 174.700 -0.055 0.000 0.957 21 T CA -0.430 61.629 62.100 -0.069 0.000 1.002 21 T CB 1.331 70.184 68.868 -0.025 0.000 0.919 21 T HN 0.148 nan 8.240 nan 0.000 0.468 22 V N 4.133 124.002 119.914 -0.075 0.000 2.427 22 V HA 0.473 4.619 4.120 0.043 0.000 0.286 22 V C 0.439 176.532 176.094 -0.002 0.000 1.034 22 V CA -0.543 61.742 62.300 -0.026 0.000 0.893 22 V CB 1.779 33.594 31.823 -0.013 0.000 0.982 22 V HN 0.962 nan 8.190 nan 0.000 0.452 23 T N 3.572 118.136 114.554 0.017 0.000 2.888 23 T HA 0.324 4.699 4.350 0.043 0.000 0.284 23 T C -0.233 174.469 174.700 0.004 0.000 1.017 23 T CA -0.536 61.571 62.100 0.013 0.000 1.022 23 T CB 1.266 70.137 68.868 0.005 0.000 1.013 23 T HN 0.622 nan 8.240 nan 0.000 0.465 24 N N 2.338 121.039 118.700 0.002 0.000 2.462 24 N HA 0.123 4.889 4.740 0.043 0.000 0.242 24 N C 0.636 176.105 175.510 -0.068 0.000 1.010 24 N CA -0.762 52.257 53.050 -0.052 0.000 0.939 24 N CB 0.466 38.961 38.487 0.014 0.000 1.127 24 N HN 0.574 nan 8.380 nan 0.000 0.509 25 N N 1.775 120.403 118.700 -0.120 0.000 2.461 25 N HA -0.052 4.713 4.740 0.043 0.000 0.188 25 N C -0.311 175.154 175.510 -0.076 0.000 1.134 25 N CA 0.058 53.059 53.050 -0.081 0.000 0.878 25 N CB 0.020 38.461 38.487 -0.077 0.000 0.972 25 N HN 0.469 nan 8.380 nan 0.000 0.456 26 D N 0.218 120.561 120.400 -0.095 0.000 2.304 26 D HA 0.181 4.847 4.640 0.043 0.000 0.250 26 D C 0.857 177.181 176.300 0.040 0.000 1.107 26 D CA 0.053 54.049 54.000 -0.007 0.000 0.885 26 D CB 1.365 42.222 40.800 0.096 0.000 1.192 26 D HN 0.354 nan 8.370 nan 0.000 0.436 27 K N 3.133 123.559 120.400 0.044 0.000 2.228 27 K HA -0.058 4.288 4.320 0.043 0.000 0.202 27 K C 1.399 178.029 176.600 0.050 0.000 1.051 27 K CA 1.083 57.392 56.287 0.038 0.000 0.960 27 K CB 0.004 32.521 32.500 0.029 0.000 0.743 27 K HN 0.535 nan 8.250 nan 0.000 0.458 28 E N -1.180 119.062 120.200 0.069 0.000 2.444 28 E HA 0.137 4.513 4.350 0.043 0.000 0.209 28 E C -0.071 176.576 176.600 0.078 0.000 0.806 28 E CA -0.093 56.345 56.400 0.062 0.000 1.240 28 E CB 0.674 30.403 29.700 0.049 0.000 1.238 28 E HN 0.182 nan 8.360 nan 0.000 0.591 29 R N 1.234 121.811 120.500 0.128 0.000 2.474 29 R HA 0.448 4.813 4.340 0.043 0.000 0.295 29 R C -0.123 176.297 176.300 0.200 0.000 0.980 29 R CA -0.374 55.804 56.100 0.129 0.000 0.934 29 R CB 0.716 31.093 30.300 0.128 0.000 1.101 29 R HN -0.165 nan 8.270 nan 0.000 0.469 30 T N 3.254 117.867 114.554 0.098 0.000 2.817 30 T HA 0.411 4.787 4.350 0.043 0.000 0.293 30 T C -0.425 174.328 174.700 0.088 0.000 0.964 30 T CA 0.164 62.336 62.100 0.120 0.000 1.085 30 T CB 0.153 69.045 68.868 0.041 0.000 0.921 30 T HN 0.161 nan 8.240 nan 0.000 0.502 31 F N 1.616 121.559 119.950 -0.012 0.000 2.482 31 F HA 0.560 5.113 4.527 0.042 0.000 0.331 31 F C 0.992 176.745 175.800 -0.079 0.000 1.115 31 F CA -0.760 57.222 58.000 -0.030 0.000 0.955 31 F CB 1.448 40.441 39.000 -0.010 0.000 1.136 31 F HN 0.658 nan 8.300 nan 0.000 0.452 32 G N 1.010 109.796 108.800 -0.023 0.000 2.606 32 G HA2 0.512 4.497 3.960 0.043 0.000 0.252 32 G HA3 0.512 4.497 3.960 0.043 0.000 0.252 32 G C -0.343 174.426 174.900 -0.218 0.000 1.206 32 G CA -0.196 44.793 45.100 -0.184 0.000 0.861 32 G HN 0.943 nan 8.290 nan 0.000 0.561 33 G N -0.993 107.427 108.800 -0.633 0.000 2.690 33 G HA2 0.575 4.561 3.960 0.043 0.000 0.293 33 G HA3 0.575 4.561 3.960 0.043 0.000 0.293 33 G C -1.419 173.008 174.900 -0.788 0.000 1.399 33 G CA -0.465 44.212 45.100 -0.705 0.000 0.890 33 G HN 0.690 nan 8.290 nan 0.000 0.485 34 Q N -0.499 119.202 119.800 -0.165 0.000 2.397 34 Q HA 0.707 5.072 4.340 0.043 0.000 0.275 34 Q C -1.278 174.955 176.000 0.389 0.000 1.090 34 Q CA -0.961 54.969 55.803 0.210 0.000 0.809 34 Q CB 2.450 31.406 28.738 0.363 0.000 1.362 34 Q HN 0.991 nan 8.270 nan 0.000 0.431 35 A N 2.914 126.039 122.820 0.508 0.000 2.455 35 A HA 0.823 5.169 4.320 0.043 0.000 0.300 35 A C -2.014 175.872 177.584 0.503 0.000 1.040 35 A CA -0.484 51.808 52.037 0.425 0.000 0.697 35 A CB 0.733 19.963 19.000 0.383 0.000 1.265 35 A HN 0.805 nan 8.150 nan 0.000 0.407 36 W N 0.443 121.828 121.300 0.142 0.000 3.005 36 W HA 0.682 5.365 4.660 0.038 0.000 0.343 36 W C -2.404 174.198 176.519 0.137 0.000 1.243 36 W CA -1.034 56.386 57.345 0.126 0.000 1.186 36 W CB 0.791 30.314 29.460 0.104 0.000 1.453 36 W HN 0.557 nan 8.180 nan 0.000 0.575 37 V N 2.759 122.819 119.914 0.243 0.000 2.483 37 V HA 0.322 4.468 4.120 0.043 0.000 0.297 37 V C -0.946 175.331 176.094 0.306 0.000 1.027 37 V CA -0.545 61.852 62.300 0.160 0.000 0.855 37 V CB 1.366 33.286 31.823 0.161 0.000 0.995 37 V HN 0.532 nan 8.190 nan 0.000 0.424 38 D N 2.869 123.458 120.400 0.315 0.000 2.163 38 D HA 0.367 5.032 4.640 0.043 0.000 0.248 38 D C -0.174 176.371 176.300 0.409 0.000 1.035 38 D CA -0.405 53.827 54.000 0.387 0.000 0.872 38 D CB 1.323 42.364 40.800 0.401 0.000 1.183 38 D HN 0.400 nan 8.370 nan 0.000 0.445 39 N N 1.007 119.923 118.700 0.361 0.000 2.444 39 N HA 0.204 4.970 4.740 0.043 0.000 0.255 39 N C 0.971 176.555 175.510 0.123 0.000 1.255 39 N CA -0.094 53.154 53.050 0.331 0.000 0.933 39 N CB 1.409 40.041 38.487 0.242 0.000 1.143 39 N HN 0.398 nan 8.380 nan 0.000 0.453 40 I N -0.014 120.483 120.570 -0.123 0.000 3.518 40 I HA -0.022 4.173 4.170 0.043 0.000 0.260 40 I C 1.620 177.679 176.117 -0.097 0.000 1.148 40 I CA 0.268 61.488 61.300 -0.133 0.000 1.440 40 I CB 0.113 37.901 38.000 -0.353 0.000 1.485 40 I HN 0.180 nan 8.210 nan 0.000 0.456 41 V N 0.407 120.224 119.914 -0.160 0.000 2.446 41 V HA -0.053 4.093 4.120 0.043 0.000 0.244 41 V C 0.447 176.520 176.094 -0.035 0.000 1.039 41 V CA 0.818 63.063 62.300 -0.091 0.000 1.045 41 V CB -0.740 31.017 31.823 -0.111 0.000 0.681 41 V HN 0.295 nan 8.190 nan 0.000 0.459 42 E N 0.932 121.122 120.200 -0.016 0.000 2.415 42 E HA 0.296 4.671 4.350 0.043 0.000 0.263 42 E C 1.138 177.757 176.600 0.032 0.000 0.995 42 E CA 0.697 57.109 56.400 0.020 0.000 0.915 42 E CB 0.447 30.180 29.700 0.055 0.000 0.951 42 E HN 0.391 nan 8.360 nan 0.000 0.449 43 K N 2.701 123.116 120.400 0.025 0.000 2.314 43 K HA -0.037 4.309 4.320 0.043 0.000 0.198 43 K C 0.643 177.264 176.600 0.034 0.000 1.045 43 K CA 0.884 57.189 56.287 0.030 0.000 0.988 43 K CB -0.265 32.248 32.500 0.020 0.000 0.783 43 K HN 0.611 nan 8.250 nan 0.000 0.484 44 D N 0.820 121.237 120.400 0.029 0.000 2.472 44 D HA -0.057 4.609 4.640 0.043 0.000 0.237 44 D C 1.334 177.658 176.300 0.041 0.000 1.141 44 D CA 1.065 55.080 54.000 0.025 0.000 0.875 44 D CB 1.449 42.257 40.800 0.014 0.000 1.192 44 D HN 0.357 nan 8.370 nan 0.000 0.450 45 T N 1.080 115.654 114.554 0.033 0.000 3.148 45 T HA -0.047 4.329 4.350 0.043 0.000 0.253 45 T C 1.118 175.842 174.700 0.041 0.000 1.134 45 T CA -0.168 61.958 62.100 0.043 0.000 1.051 45 T CB -0.054 68.829 68.868 0.026 0.000 0.959 45 T HN 0.366 nan 8.240 nan 0.000 0.525 46 R N 2.565 123.080 120.500 0.024 0.000 2.404 46 R HA 0.195 4.561 4.340 0.043 0.000 0.315 46 R C -2.629 173.681 176.300 0.017 0.000 1.032 46 R CA -1.608 54.497 56.100 0.008 0.000 0.992 46 R CB -0.022 30.269 30.300 -0.015 0.000 0.959 46 R HN 0.144 nan 8.270 nan 0.000 0.428 47 P HA -0.004 nan 4.420 nan 0.000 0.265 47 P C -0.122 177.141 177.300 -0.061 0.000 1.193 47 P CA 0.158 63.281 63.100 0.037 0.000 0.765 47 P CB 1.024 32.757 31.700 0.054 0.000 0.823 48 T N 1.820 116.309 114.554 -0.108 0.000 2.976 48 T HA 0.125 4.501 4.350 0.043 0.000 0.257 48 T C 0.308 174.589 174.700 -0.698 0.000 1.051 48 T CA 1.159 63.017 62.100 -0.404 0.000 1.141 48 T CB -0.198 68.360 68.868 -0.517 0.000 0.881 48 T HN 0.233 nan 8.240 nan 0.000 0.461 49 F N 1.020 120.798 119.950 -0.286 0.000 2.561 49 F HA 0.621 5.171 4.527 0.038 0.000 0.321 49 F C -0.230 175.526 175.800 -0.073 0.000 1.065 49 F CA -1.695 56.171 58.000 -0.223 0.000 0.934 49 F CB 1.511 40.352 39.000 -0.264 0.000 1.215 49 F HN -0.191 nan 8.300 nan 0.000 0.471 50 V N 0.024 120.026 119.914 0.147 0.000 2.680 50 V HA 0.886 5.031 4.120 0.043 0.000 0.309 50 V C -1.042 175.147 176.094 0.158 0.000 1.052 50 V CA -0.924 61.458 62.300 0.137 0.000 0.908 50 V CB 1.402 33.275 31.823 0.083 0.000 1.001 50 V HN 0.529 nan 8.190 nan 0.000 0.431 51 V N 2.795 122.806 119.914 0.163 0.000 2.547 51 V HA 0.692 4.838 4.120 0.043 0.000 0.299 51 V C 0.260 176.435 176.094 0.136 0.000 1.040 51 V CA -0.149 62.239 62.300 0.146 0.000 0.913 51 V CB 1.766 33.691 31.823 0.170 0.000 0.992 51 V HN 1.079 nan 8.190 nan 0.000 0.449 52 T N 5.740 120.352 114.554 0.096 0.000 2.890 52 T HA 0.479 4.855 4.350 0.043 0.000 0.295 52 T C -2.837 171.878 174.700 0.026 0.000 0.993 52 T CA -0.978 61.170 62.100 0.081 0.000 0.979 52 T CB 2.011 70.918 68.868 0.065 0.000 0.967 52 T HN 0.476 nan 8.240 nan 0.000 0.441 53 P HA 0.298 nan 4.420 nan 0.000 0.282 53 P C 0.606 178.079 177.300 0.288 0.000 1.249 53 P CA -0.632 62.561 63.100 0.155 0.000 0.806 53 P CB 0.844 32.652 31.700 0.181 0.000 0.984 54 S N 0.775 116.671 115.700 0.328 0.000 2.558 54 S HA 0.205 4.701 4.470 0.043 0.000 0.217 54 S C 0.053 174.961 174.600 0.513 0.000 0.975 54 S CA 0.157 58.589 58.200 0.387 0.000 0.912 54 S CB -0.563 62.801 63.200 0.274 0.000 0.776 54 S HN 0.412 nan 8.310 nan 0.000 0.526 55 F N 1.826 121.970 119.950 0.323 0.000 2.630 55 F HA 0.633 5.185 4.527 0.042 0.000 0.325 55 F C -1.464 174.464 175.800 0.213 0.000 1.184 55 F CA -2.298 55.775 58.000 0.121 0.000 1.011 55 F CB 1.060 40.095 39.000 0.058 0.000 1.268 55 F HN 0.163 nan 8.300 nan 0.000 0.480 56 F N 1.932 121.649 119.950 -0.388 0.000 3.052 56 F HA 0.906 5.458 4.527 0.042 0.000 0.323 56 F C -1.316 174.295 175.800 -0.316 0.000 1.178 56 F CA -0.951 56.884 58.000 -0.275 0.000 0.892 56 F CB 0.555 39.505 39.000 -0.083 0.000 1.416 56 F HN 0.551 nan 8.300 nan 0.000 0.488 57 K N 0.030 120.462 120.400 0.054 0.000 2.498 57 K HA 0.835 5.181 4.320 0.043 0.000 0.254 57 K C -2.178 174.510 176.600 0.147 0.000 0.933 57 K CA -0.507 55.779 56.287 -0.001 0.000 0.806 57 K CB 1.536 33.986 32.500 -0.083 0.000 1.301 57 K HN 1.171 nan 8.250 nan 0.000 0.432 58 V N 1.770 121.774 119.914 0.150 0.000 2.443 58 V HA 0.409 4.555 4.120 0.043 0.000 0.293 58 V C 0.220 176.388 176.094 0.123 0.000 1.021 58 V CA -1.486 60.905 62.300 0.152 0.000 0.848 58 V CB 1.146 33.082 31.823 0.189 0.000 0.998 58 V HN 0.758 nan 8.190 nan 0.000 0.424 59 K N 4.851 125.303 120.400 0.086 0.000 2.397 59 K HA 0.195 4.541 4.320 0.043 0.000 0.265 59 K C -2.324 174.326 176.600 0.084 0.000 0.982 59 K CA -0.847 55.486 56.287 0.076 0.000 0.931 59 K CB -0.017 32.514 32.500 0.051 0.000 0.943 59 K HN 0.730 nan 8.250 nan 0.000 0.501 60 P HA -0.001 nan 4.420 nan 0.000 0.265 60 P C 0.488 177.816 177.300 0.046 0.000 1.193 60 P CA 1.278 64.425 63.100 0.078 0.000 0.765 60 P CB -0.472 31.273 31.700 0.074 0.000 0.823 61 N N 0.156 118.874 118.700 0.031 0.000 2.815 61 N HA -0.181 4.585 4.740 0.043 0.000 0.247 61 N C 0.720 176.242 175.510 0.020 0.000 1.030 61 N CA 1.288 54.349 53.050 0.018 0.000 0.881 61 N CB -2.098 36.400 38.487 0.017 0.000 1.134 61 N HN 0.890 nan 8.380 nan 0.000 0.582 62 G N -1.988 106.831 108.800 0.031 0.000 2.580 62 G HA2 0.536 4.522 3.960 0.043 0.000 0.278 62 G HA3 0.536 4.522 3.960 0.043 0.000 0.278 62 G C -0.097 174.818 174.900 0.024 0.000 1.212 62 G CA 0.254 45.372 45.100 0.029 0.000 0.939 62 G HN 0.833 nan 8.290 nan 0.000 0.513 63 Q N -1.086 118.721 119.800 0.013 0.000 2.397 63 Q HA 0.498 4.864 4.340 0.043 0.000 0.275 63 Q C -1.184 174.799 176.000 -0.029 0.000 1.090 63 Q CA -0.784 55.016 55.803 -0.005 0.000 0.809 63 Q CB 2.607 31.337 28.738 -0.013 0.000 1.362 63 Q HN 0.493 nan 8.270 nan 0.000 0.431 64 Q N 0.687 120.440 119.800 -0.078 0.000 2.292 64 Q HA 0.354 4.720 4.340 0.043 0.000 0.270 64 Q C -1.465 174.403 176.000 -0.220 0.000 1.024 64 Q CA -0.276 55.419 55.803 -0.181 0.000 0.768 64 Q CB 2.080 30.605 28.738 -0.355 0.000 1.250 64 Q HN 0.559 nan 8.270 nan 0.000 0.447 65 T N 4.839 119.288 114.554 -0.175 0.000 2.851 65 T HA 0.407 4.783 4.350 0.043 0.000 0.298 65 T C -0.264 174.316 174.700 -0.200 0.000 0.977 65 T CA -0.150 61.858 62.100 -0.153 0.000 1.126 65 T CB 0.097 68.907 68.868 -0.096 0.000 0.916 65 T HN 0.498 nan 8.240 nan 0.000 0.529 66 L N 3.568 124.678 121.223 -0.188 0.000 2.317 66 L HA 0.597 4.962 4.340 0.043 0.000 0.281 66 L C 0.414 177.229 176.870 -0.092 0.000 1.024 66 L CA -0.879 53.863 54.840 -0.163 0.000 0.810 66 L CB 1.642 43.600 42.059 -0.168 0.000 1.240 66 L HN 0.430 nan 8.230 nan 0.000 0.427 67 R N 3.490 123.964 120.500 -0.043 0.000 2.387 67 R HA 0.675 5.041 4.340 0.043 0.000 0.314 67 R C -1.268 175.066 176.300 0.057 0.000 0.958 67 R CA -0.460 55.639 56.100 -0.001 0.000 0.846 67 R CB 1.184 31.489 30.300 0.008 0.000 1.147 67 R HN 0.583 nan 8.270 nan 0.000 0.447 68 I N 6.708 127.339 120.570 0.102 0.000 2.406 68 I HA 0.383 4.578 4.170 0.043 0.000 0.290 68 I C -0.437 175.926 176.117 0.411 0.000 0.999 68 I CA -1.052 60.376 61.300 0.214 0.000 1.124 68 I CB 1.709 39.832 38.000 0.204 0.000 1.289 68 I HN 0.566 nan 8.210 nan 0.000 0.441 69 I N 3.028 123.817 120.570 0.364 0.000 2.934 69 I HA 0.570 4.766 4.170 0.043 0.000 0.306 69 I C -0.675 175.539 176.117 0.162 0.000 1.110 69 I CA -0.992 60.529 61.300 0.367 0.000 1.019 69 I CB 1.923 40.046 38.000 0.205 0.000 1.227 69 I HN 0.545 nan 8.210 nan 0.000 0.434 70 M N 3.569 123.127 119.600 -0.070 0.000 2.120 70 M HA 0.559 5.065 4.480 0.043 0.000 0.354 70 M C 0.382 176.449 176.300 -0.389 0.000 1.287 70 M CA -0.217 54.722 55.300 -0.602 0.000 1.103 70 M CB 1.558 33.708 32.600 -0.749 0.000 1.623 70 M HN 1.012 nan 8.290 nan 0.000 0.471 71 A N 2.984 125.553 122.820 -0.419 0.000 2.014 71 A HA 0.189 4.534 4.320 0.043 0.000 0.210 71 A C 0.501 177.933 177.584 -0.253 0.000 1.188 71 A CA 0.347 52.238 52.037 -0.245 0.000 0.731 71 A CB 0.249 19.150 19.000 -0.165 0.000 0.858 71 A HN 0.705 nan 8.150 nan 0.000 0.464 72 S N 1.053 116.540 115.700 -0.355 0.000 2.528 72 S HA 0.480 4.975 4.470 0.043 0.000 0.303 72 S C -0.109 174.283 174.600 -0.346 0.000 1.123 72 S CA 0.149 58.178 58.200 -0.285 0.000 1.138 72 S CB 0.724 63.781 63.200 -0.240 0.000 0.984 72 S HN 0.511 nan 8.310 nan 0.000 0.474 73 D N -0.105 120.134 120.400 -0.269 0.000 3.008 73 D HA 0.326 4.992 4.640 0.043 0.000 0.242 73 D C 0.767 176.951 176.300 -0.194 0.000 1.222 73 D CA 0.111 53.955 54.000 -0.260 0.000 0.883 73 D CB -1.052 39.641 40.800 -0.178 0.000 1.110 73 D HN 0.915 nan 8.370 nan 0.000 0.455 74 H N -0.289 118.663 119.070 -0.196 0.000 2.469 74 H HA 0.598 5.180 4.556 0.043 0.000 0.286 74 H C 0.498 175.757 175.328 -0.115 0.000 1.106 74 H CA -0.407 55.565 56.048 -0.128 0.000 1.055 74 H CB 0.011 29.714 29.762 -0.099 0.000 1.618 74 H HN 0.319 nan 8.280 nan 0.000 0.559 75 L N 1.526 122.653 121.223 -0.160 0.000 2.375 75 L HA 0.406 4.772 4.340 0.043 0.000 0.271 75 L C -1.834 175.025 176.870 -0.017 0.000 1.107 75 L CA -2.469 52.307 54.840 -0.108 0.000 0.806 75 L CB 1.353 43.268 42.059 -0.240 0.000 1.146 75 L HN 0.253 nan 8.230 nan 0.000 0.447 76 P HA 0.028 nan 4.420 nan 0.000 0.266 76 P C -0.225 177.115 177.300 0.068 0.000 1.186 76 P CA 0.188 63.302 63.100 0.024 0.000 0.767 76 P CB 0.401 32.108 31.700 0.011 0.000 0.820 77 K N 1.188 121.612 120.400 0.039 0.000 2.353 77 K HA 0.018 4.363 4.320 0.043 0.000 0.195 77 K C 0.375 176.976 176.600 0.001 0.000 1.031 77 K CA 0.408 56.726 56.287 0.051 0.000 1.079 77 K CB 0.315 32.836 32.500 0.036 0.000 0.857 77 K HN 0.521 nan 8.250 nan 0.000 0.535 78 D N 1.319 121.701 120.400 -0.031 0.000 2.433 78 D HA -0.006 4.660 4.640 0.043 0.000 0.211 78 D C 0.086 176.303 176.300 -0.139 0.000 1.114 78 D CA -0.003 53.952 54.000 -0.075 0.000 0.837 78 D CB 0.215 40.978 40.800 -0.063 0.000 0.984 78 D HN 0.147 nan 8.370 nan 0.000 0.505 79 K N -0.614 119.705 120.400 -0.134 0.000 2.575 79 K HA 0.393 4.739 4.320 0.043 0.000 0.279 79 K C -0.808 175.707 176.600 -0.141 0.000 0.969 79 K CA -0.837 55.322 56.287 -0.213 0.000 0.868 79 K CB 1.840 34.230 32.500 -0.183 0.000 1.457 79 K HN -0.246 nan 8.250 nan 0.000 0.426 80 E N 0.894 120.981 120.200 -0.188 0.000 2.408 80 E HA 0.149 4.525 4.350 0.043 0.000 0.259 80 E C -0.564 176.072 176.600 0.060 0.000 1.110 80 E CA 0.009 56.392 56.400 -0.029 0.000 0.929 80 E CB 1.173 30.867 29.700 -0.010 0.000 0.971 80 E HN 0.455 nan 8.360 nan 0.000 0.438 81 S N 0.442 116.266 115.700 0.207 0.000 2.600 81 S HA 0.545 5.040 4.470 0.043 0.000 0.300 81 S C -1.155 173.519 174.600 0.124 0.000 1.087 81 S CA -0.762 57.534 58.200 0.160 0.000 0.965 81 S CB 2.140 65.551 63.200 0.352 0.000 1.089 81 S HN 0.287 nan 8.310 nan 0.000 0.496 82 V N 2.207 121.960 119.914 -0.268 0.000 2.841 82 V HA 0.739 4.885 4.120 0.043 0.000 0.310 82 V C -2.189 173.348 176.094 -0.928 0.000 1.090 82 V CA -0.401 61.617 62.300 -0.471 0.000 0.930 82 V CB 1.570 33.022 31.823 -0.619 0.000 1.014 82 V HN 0.929 nan 8.190 nan 0.000 0.425 83 Y N 2.614 122.650 120.300 -0.440 0.000 2.665 83 Y HA 0.534 5.121 4.550 0.061 0.000 0.336 83 Y C -0.915 174.738 175.900 -0.412 0.000 1.085 83 Y CA -0.824 57.074 58.100 -0.337 0.000 1.096 83 Y CB 1.931 40.330 38.460 -0.102 0.000 1.301 83 Y HN 0.620 nan 8.280 nan 0.000 0.493 84 W N 2.839 124.167 121.300 0.046 0.000 2.291 84 W HA 0.486 5.156 4.660 0.016 0.000 0.312 84 W C -0.952 175.506 176.519 -0.101 0.000 1.061 84 W CA -0.622 56.690 57.345 -0.055 0.000 1.296 84 W CB 1.155 30.582 29.460 -0.055 0.000 1.223 84 W HN 0.138 nan 8.180 nan 0.000 0.421 85 L N 5.928 127.258 121.223 0.179 0.000 2.313 85 L HA 0.298 4.664 4.340 0.043 0.000 0.282 85 L C -0.242 176.555 176.870 -0.123 0.000 1.092 85 L CA 0.211 55.053 54.840 0.003 0.000 0.831 85 L CB 0.026 42.101 42.059 0.027 0.000 1.159 85 L HN 0.338 nan 8.230 nan 0.000 0.442 86 N N 5.302 123.739 118.700 -0.438 0.000 2.400 86 N HA 0.421 5.186 4.740 0.043 0.000 0.288 86 N C -1.496 173.722 175.510 -0.485 0.000 1.024 86 N CA -0.581 52.038 53.050 -0.719 0.000 0.894 86 N CB 2.397 39.756 38.487 -1.881 0.000 1.173 86 N HN 0.431 nan 8.380 nan 0.000 0.487 87 L N 2.654 123.731 121.223 -0.244 0.000 2.372 87 L HA 0.292 4.658 4.340 0.043 0.000 0.273 87 L C -0.807 176.076 176.870 0.020 0.000 0.989 87 L CA -0.536 54.284 54.840 -0.033 0.000 0.841 87 L CB 1.452 43.525 42.059 0.023 0.000 1.225 87 L HN 0.449 nan 8.230 nan 0.000 0.414 88 Q N 3.089 122.968 119.800 0.132 0.000 2.347 88 Q HA 0.360 4.726 4.340 0.043 0.000 0.262 88 Q C -0.994 175.091 176.000 0.141 0.000 0.980 88 Q CA -0.259 55.656 55.803 0.187 0.000 0.867 88 Q CB 0.969 29.928 28.738 0.368 0.000 1.242 88 Q HN 0.560 nan 8.270 nan 0.000 0.453 89 D N 3.681 124.166 120.400 0.142 0.000 2.488 89 D HA 0.092 4.758 4.640 0.043 0.000 0.238 89 D C -0.400 176.019 176.300 0.199 0.000 1.138 89 D CA 0.748 54.882 54.000 0.222 0.000 0.873 89 D CB 0.521 41.497 40.800 0.292 0.000 1.183 89 D HN 0.574 nan 8.370 nan 0.000 0.458 90 I N 4.937 125.615 120.570 0.180 0.000 2.437 90 I HA 0.195 4.391 4.170 0.043 0.000 0.279 90 I C -2.171 173.883 176.117 -0.105 0.000 1.028 90 I CA -1.935 59.398 61.300 0.056 0.000 1.142 90 I CB 1.911 39.930 38.000 0.032 0.000 1.266 90 I HN 0.061 nan 8.210 nan 0.000 0.461 91 P HA 0.271 nan 4.420 nan 0.000 0.274 91 P C -2.558 174.472 177.300 -0.450 0.000 1.246 91 P CA -1.494 61.212 63.100 -0.656 0.000 0.795 91 P CB -0.500 30.952 31.700 -0.413 0.000 1.006 92 P HA 0.075 nan 4.420 nan 0.000 0.266 92 P C -0.250 176.947 177.300 -0.172 0.000 1.195 92 P CA 0.161 63.096 63.100 -0.276 0.000 0.768 92 P CB -0.041 31.515 31.700 -0.241 0.000 0.838 93 A N 3.764 126.517 122.820 -0.111 0.000 2.565 93 A HA 0.045 4.391 4.320 0.043 0.000 0.237 93 A C 0.421 177.968 177.584 -0.063 0.000 1.053 93 A CA -0.139 51.855 52.037 -0.072 0.000 0.755 93 A CB -0.620 18.352 19.000 -0.047 0.000 0.980 93 A HN 0.589 nan 8.150 nan 0.000 0.506 94 L N 1.370 122.563 121.223 -0.050 0.000 2.540 94 L HA 0.206 4.572 4.340 0.043 0.000 0.276 94 L C 1.346 178.199 176.870 -0.029 0.000 1.212 94 L CA 0.304 55.121 54.840 -0.038 0.000 0.893 94 L CB 0.193 42.236 42.059 -0.028 0.000 1.138 94 L HN 0.951 nan 8.230 nan 0.000 0.491 95 E N 4.219 124.404 120.200 -0.026 0.000 1.858 95 E HA 0.463 4.838 4.350 0.043 0.000 0.267 95 E C 0.746 177.338 176.600 -0.013 0.000 1.215 95 E CA 0.297 56.686 56.400 -0.018 0.000 0.952 95 E CB 0.115 29.806 29.700 -0.016 0.000 1.058 95 E HN 0.941 nan 8.360 nan 0.000 0.407 96 G N 1.781 110.573 108.800 -0.012 0.000 2.593 96 G HA2 -0.179 3.807 3.960 0.043 0.000 0.237 96 G HA3 -0.179 3.807 3.960 0.043 0.000 0.237 96 G C 0.670 175.564 174.900 -0.009 0.000 1.312 96 G CA -0.220 44.874 45.100 -0.009 0.000 0.896 96 G HN 1.290 nan 8.290 nan 0.000 0.574 97 S N 0.529 116.225 115.700 -0.007 0.000 2.572 97 S HA 0.625 5.121 4.470 0.043 0.000 0.279 97 S C 0.831 175.428 174.600 -0.006 0.000 1.341 97 S CA 1.028 59.224 58.200 -0.006 0.000 1.043 97 S CB 0.983 64.181 63.200 -0.004 0.000 0.887 97 S HN 2.178 nan 8.310 nan 0.000 0.516 98 G N 0.768 109.565 108.800 -0.006 0.000 2.321 98 G HA2 0.415 4.401 3.960 0.043 0.000 0.296 98 G HA3 0.415 4.401 3.960 0.043 0.000 0.296 98 G C -1.868 173.031 174.900 -0.003 0.000 1.287 98 G CA -0.940 44.157 45.100 -0.004 0.000 0.846 98 G HN 0.593 nan 8.290 nan 0.000 0.508 99 I N 1.780 122.350 120.570 0.000 0.000 2.359 99 I HA 0.534 4.730 4.170 0.043 0.000 0.284 99 I C 0.744 176.863 176.117 0.004 0.000 1.018 99 I CA -0.592 60.710 61.300 0.004 0.000 1.173 99 I CB 1.572 39.577 38.000 0.008 0.000 1.326 99 I HN 0.681 nan 8.210 nan 0.000 0.462 100 A N 6.898 129.718 122.820 0.000 0.000 2.409 100 A HA 0.560 4.906 4.320 0.043 0.000 0.267 100 A C -0.158 177.437 177.584 0.018 0.000 1.127 100 A CA -0.204 51.832 52.037 -0.002 0.000 0.795 100 A CB 0.213 19.205 19.000 -0.013 0.000 1.061 100 A HN 0.475 nan 8.150 nan 0.000 0.502 101 V N 1.943 121.878 119.914 0.035 0.000 2.417 101 V HA 0.717 4.863 4.120 0.043 0.000 0.291 101 V C 0.412 176.566 176.094 0.100 0.000 1.024 101 V CA -0.094 62.242 62.300 0.060 0.000 0.861 101 V CB 1.127 32.990 31.823 0.067 0.000 0.985 101 V HN 1.195 nan 8.190 nan 0.000 0.436 102 A N 4.704 127.584 122.820 0.099 0.000 2.393 102 A HA 0.855 5.201 4.320 0.043 0.000 0.306 102 A C -1.358 176.293 177.584 0.112 0.000 1.050 102 A CA -0.590 51.531 52.037 0.140 0.000 0.724 102 A CB 1.641 20.709 19.000 0.114 0.000 1.248 102 A HN 0.821 nan 8.150 nan 0.000 0.424 103 L N 2.069 123.363 121.223 0.119 0.000 2.272 103 L HA 0.605 4.970 4.340 0.043 0.000 0.289 103 L C 0.260 177.168 176.870 0.063 0.000 1.032 103 L CA -0.203 54.676 54.840 0.066 0.000 0.810 103 L CB 0.986 43.064 42.059 0.030 0.000 1.205 103 L HN 0.739 nan 8.230 nan 0.000 0.422 104 R N 3.378 123.906 120.500 0.047 0.000 2.255 104 R HA 0.524 4.889 4.340 0.043 0.000 0.326 104 R C -1.037 175.249 176.300 -0.024 0.000 0.986 104 R CA -0.338 55.779 56.100 0.028 0.000 0.847 104 R CB 0.894 31.227 30.300 0.054 0.000 1.111 104 R HN 0.743 nan 8.270 nan 0.000 0.452 105 T N 4.862 119.393 114.554 -0.040 0.000 2.749 105 T HA 0.227 4.603 4.350 0.043 0.000 0.287 105 T C -0.581 174.060 174.700 -0.098 0.000 0.970 105 T CA -0.399 61.673 62.100 -0.048 0.000 0.980 105 T CB 1.006 69.870 68.868 -0.007 0.000 0.924 105 T HN 0.421 nan 8.240 nan 0.000 0.456 106 K N 3.765 124.088 120.400 -0.128 0.000 2.244 106 K HA 0.711 5.057 4.320 0.043 0.000 0.260 106 K C -1.076 175.526 176.600 0.003 0.000 0.951 106 K CA -0.812 55.364 56.287 -0.185 0.000 0.826 106 K CB 0.603 32.821 32.500 -0.469 0.000 1.108 106 K HN 0.539 nan 8.250 nan 0.000 0.433 107 L N -0.125 121.248 121.223 0.250 0.000 2.600 107 L HA 0.592 4.958 4.340 0.043 0.000 0.257 107 L C -1.411 175.700 176.870 0.402 0.000 1.048 107 L CA -1.131 53.946 54.840 0.396 0.000 0.869 107 L CB 1.374 43.574 42.059 0.234 0.000 1.482 107 L HN 0.307 nan 8.230 nan 0.000 0.408 108 K N 1.139 121.618 120.400 0.131 0.000 2.234 108 K HA 0.610 4.956 4.320 0.043 0.000 0.282 108 K C -1.112 175.339 176.600 -0.249 0.000 1.039 108 K CA -0.425 55.659 56.287 -0.338 0.000 0.928 108 K CB 1.466 33.542 32.500 -0.707 0.000 1.039 108 K HN 0.597 nan 8.250 nan 0.000 0.470 109 L N 4.391 125.436 121.223 -0.297 0.000 2.287 109 L HA 0.454 4.820 4.340 0.043 0.000 0.287 109 L C -1.475 175.233 176.870 -0.271 0.000 1.022 109 L CA -0.132 54.619 54.840 -0.149 0.000 0.814 109 L CB 0.342 42.323 42.059 -0.130 0.000 1.217 109 L HN 0.395 nan 8.230 nan 0.000 0.420 110 F N 4.508 124.484 119.950 0.044 0.000 2.399 110 F HA 0.352 4.905 4.527 0.043 0.000 0.334 110 F C -0.552 175.342 175.800 0.157 0.000 1.097 110 F CA -0.149 57.895 58.000 0.074 0.000 1.076 110 F CB 1.154 40.165 39.000 0.018 0.000 1.162 110 F HN 0.412 nan 8.300 nan 0.000 0.495 111 Y N 3.856 124.334 120.300 0.296 0.000 2.335 111 Y HA 0.458 5.032 4.550 0.040 0.000 0.339 111 Y C -0.329 175.717 175.900 0.243 0.000 0.987 111 Y CA -1.070 57.199 58.100 0.282 0.000 1.140 111 Y CB 0.711 39.364 38.460 0.322 0.000 1.173 111 Y HN 0.572 nan 8.280 nan 0.000 0.486 112 R N 8.586 128.834 120.500 -0.420 0.000 2.310 112 R HA 0.467 4.833 4.340 0.043 0.000 0.316 112 R C -2.980 173.027 176.300 -0.489 0.000 1.004 112 R CA -2.172 53.752 56.100 -0.294 0.000 0.900 112 R CB 0.847 31.095 30.300 -0.088 0.000 1.152 112 R HN 0.421 nan 8.270 nan 0.000 0.513 113 P HA -0.031 nan 4.420 nan 0.000 0.267 113 P C 0.306 177.547 177.300 -0.099 0.000 1.200 113 P CA -0.184 62.812 63.100 -0.174 0.000 0.772 113 P CB 0.883 32.591 31.700 0.012 0.000 0.855 114 K N 2.532 122.913 120.400 -0.032 0.000 2.097 114 K HA -0.275 4.071 4.320 0.043 0.000 0.214 114 K C 2.111 178.706 176.600 -0.009 0.000 1.052 114 K CA 2.212 58.495 56.287 -0.007 0.000 0.932 114 K CB -1.696 30.818 32.500 0.025 0.000 0.716 114 K HN 0.696 nan 8.250 nan 0.000 0.455 115 A N 0.011 122.825 122.820 -0.010 0.000 2.093 115 A HA -0.089 4.257 4.320 0.043 0.000 0.222 115 A C 1.993 179.569 177.584 -0.013 0.000 1.162 115 A CA 1.899 53.927 52.037 -0.014 0.000 0.655 115 A CB -0.447 18.536 19.000 -0.027 0.000 0.805 115 A HN 0.451 nan 8.150 nan 0.000 0.461 116 L N -1.529 119.682 121.223 -0.021 0.000 2.858 116 L HA 0.246 4.612 4.340 0.043 0.000 0.251 116 L C 1.562 178.496 176.870 0.107 0.000 1.149 116 L CA -0.225 54.630 54.840 0.025 0.000 0.955 116 L CB 0.052 42.021 42.059 -0.151 0.000 1.289 116 L HN 0.221 nan 8.230 nan 0.000 0.542 117 L N 1.125 122.368 121.223 0.034 0.000 2.187 117 L HA -0.207 4.158 4.340 0.043 0.000 0.213 117 L C 2.752 179.635 176.870 0.023 0.000 1.100 117 L CA 1.986 56.837 54.840 0.019 0.000 0.765 117 L CB -0.566 41.490 42.059 -0.006 0.000 0.904 117 L HN 0.538 nan 8.230 nan 0.000 0.437 118 E N -0.258 119.963 120.200 0.035 0.000 2.476 118 E HA 0.196 4.571 4.350 0.043 0.000 0.199 118 E C 1.672 178.276 176.600 0.007 0.000 1.021 118 E CA 0.586 56.995 56.400 0.014 0.000 0.907 118 E CB 0.187 29.895 29.700 0.013 0.000 0.974 118 E HN 0.473 nan 8.360 nan 0.000 0.489 119 G N 0.062 108.893 108.800 0.051 0.000 3.690 119 G HA2 0.235 4.221 3.960 0.043 0.000 0.283 119 G HA3 0.235 4.221 3.960 0.043 0.000 0.283 119 G C 1.320 176.073 174.900 -0.246 0.000 1.057 119 G CA 0.328 45.431 45.100 0.006 0.000 0.821 119 G HN 0.235 nan 8.290 nan 0.000 0.526 120 R N 1.163 121.414 120.500 -0.415 0.000 2.073 120 R HA 0.042 4.408 4.340 0.043 0.000 0.234 120 R C 1.676 177.629 176.300 -0.577 0.000 1.134 120 R CA 1.578 57.180 56.100 -0.829 0.000 0.952 120 R CB -0.797 29.191 30.300 -0.520 0.000 0.850 120 R HN 0.238 nan 8.270 nan 0.000 0.433 121 K N 0.485 120.680 120.400 -0.341 0.000 2.453 121 K HA 0.297 4.643 4.320 0.043 0.000 0.280 121 K C 1.086 177.419 176.600 -0.445 0.000 1.045 121 K CA 0.558 56.674 56.287 -0.286 0.000 1.059 121 K CB -1.311 31.130 32.500 -0.099 0.000 0.901 121 K HN 0.718 nan 8.250 nan 0.000 0.475 122 G N 0.824 109.070 108.800 -0.924 0.000 2.168 122 G HA2 -0.091 3.895 3.960 0.043 0.000 0.263 122 G HA3 -0.091 3.895 3.960 0.043 0.000 0.263 122 G C 1.488 175.894 174.900 -0.822 0.000 0.977 122 G CA 1.167 45.438 45.100 -1.381 0.000 0.659 122 G HN 2.039 nan 8.290 nan 0.000 0.533 123 A N 0.052 122.505 122.820 -0.612 0.000 1.997 123 A HA -0.042 4.304 4.320 0.043 0.000 0.221 123 A C 1.966 179.393 177.584 -0.262 0.000 1.172 123 A CA 2.386 54.252 52.037 -0.285 0.000 0.645 123 A CB -0.379 18.493 19.000 -0.214 0.000 0.813 123 A HN 0.654 nan 8.150 nan 0.000 0.454 124 E N 0.106 119.842 120.200 -0.773 0.000 2.267 124 E HA -0.178 4.198 4.350 0.043 0.000 0.197 124 E C 1.636 178.022 176.600 -0.358 0.000 0.998 124 E CA 1.291 57.152 56.400 -0.899 0.000 0.830 124 E CB -0.237 28.783 29.700 -1.134 0.000 0.751 124 E HN 0.775 nan 8.360 nan 0.000 0.491 125 E N -0.558 119.480 120.200 -0.269 0.000 2.472 125 E HA -0.064 4.311 4.350 0.043 0.000 0.200 125 E C 1.698 178.287 176.600 -0.019 0.000 1.046 125 E CA 0.603 56.965 56.400 -0.063 0.000 0.871 125 E CB 0.039 29.732 29.700 -0.011 0.000 0.806 125 E HN 0.345 nan 8.360 nan 0.000 0.533 126 G N 0.608 109.401 108.800 -0.012 0.000 2.838 126 G HA2 0.074 4.060 3.960 0.043 0.000 0.210 126 G HA3 0.074 4.060 3.960 0.043 0.000 0.210 126 G C 0.701 175.652 174.900 0.085 0.000 1.153 126 G CA -0.391 44.739 45.100 0.049 0.000 0.778 126 G HN 0.043 nan 8.290 nan 0.000 0.539 127 I N 1.949 122.578 120.570 0.099 0.000 2.813 127 I HA 0.099 4.295 4.170 0.043 0.000 0.287 127 I C 0.054 176.244 176.117 0.122 0.000 1.196 127 I CA 0.273 61.670 61.300 0.163 0.000 1.421 127 I CB 1.111 39.229 38.000 0.197 0.000 1.365 127 I HN -0.024 nan 8.210 nan 0.000 0.591 128 S N 6.271 122.051 115.700 0.133 0.000 2.532 128 S HA 0.571 5.067 4.470 0.043 0.000 0.301 128 S C -0.714 173.948 174.600 0.103 0.000 1.083 128 S CA -0.653 57.604 58.200 0.095 0.000 1.025 128 S CB 2.086 65.329 63.200 0.072 0.000 1.056 128 S HN 0.357 nan 8.310 nan 0.000 0.494 129 L N 2.818 124.086 121.223 0.074 0.000 2.280 129 L HA 0.455 4.821 4.340 0.043 0.000 0.287 129 L C -0.757 176.145 176.870 0.053 0.000 1.023 129 L CA 0.126 55.005 54.840 0.065 0.000 0.819 129 L CB 0.861 42.949 42.059 0.048 0.000 1.212 129 L HN 0.667 nan 8.230 nan 0.000 0.420 130 Q N 2.841 122.674 119.800 0.055 0.000 2.337 130 Q HA 0.508 4.874 4.340 0.043 0.000 0.266 130 Q C -0.750 175.272 176.000 0.037 0.000 1.023 130 Q CA -0.700 55.129 55.803 0.043 0.000 0.829 130 Q CB 2.089 30.854 28.738 0.045 0.000 1.306 130 Q HN 0.593 nan 8.270 nan 0.000 0.449 131 S N 2.312 118.030 115.700 0.029 0.000 2.513 131 S HA 0.364 4.859 4.470 0.043 0.000 0.276 131 S C -0.189 174.425 174.600 0.023 0.000 1.254 131 S CA -0.667 57.547 58.200 0.024 0.000 1.053 131 S CB 0.517 63.728 63.200 0.020 0.000 0.958 131 S HN 0.318 nan 8.310 nan 0.000 0.491 132 R N 2.499 123.012 120.500 0.022 0.000 2.596 132 R HA 0.300 4.666 4.340 0.043 0.000 0.267 132 R C -1.813 174.497 176.300 0.016 0.000 1.026 132 R CA -2.244 53.868 56.100 0.020 0.000 1.087 132 R CB -0.465 29.848 30.300 0.022 0.000 1.132 132 R HN 0.301 nan 8.270 nan 0.000 0.531 133 P HA -0.179 nan 4.420 nan 0.000 0.217 133 P C 0.429 177.736 177.300 0.012 0.000 1.148 133 P CA 1.450 64.557 63.100 0.012 0.000 0.834 133 P CB 0.127 31.834 31.700 0.011 0.000 0.783 134 D N -2.305 118.102 120.400 0.013 0.000 2.340 134 D HA 0.086 4.752 4.640 0.043 0.000 0.220 134 D C 1.364 177.671 176.300 0.012 0.000 1.039 134 D CA 0.592 54.599 54.000 0.012 0.000 0.866 134 D CB -0.887 39.921 40.800 0.012 0.000 0.913 134 D HN 0.227 nan 8.370 nan 0.000 0.523 135 G N 0.437 109.245 108.800 0.013 0.000 2.176 135 G HA2 -0.338 3.647 3.960 0.043 0.000 0.253 135 G HA3 -0.338 3.647 3.960 0.043 0.000 0.253 135 G C 0.357 175.266 174.900 0.015 0.000 0.979 135 G CA -0.050 45.058 45.100 0.013 0.000 0.641 135 G HN 0.477 nan 8.290 nan 0.000 0.530 136 R N 0.345 120.855 120.500 0.017 0.000 2.679 136 R HA 0.438 4.803 4.340 0.043 0.000 0.268 136 R C -0.208 176.105 176.300 0.022 0.000 1.044 136 R CA 0.834 56.946 56.100 0.019 0.000 1.105 136 R CB 0.349 30.662 30.300 0.021 0.000 0.989 136 R HN 0.125 nan 8.270 nan 0.000 0.447 137 T N 4.562 119.131 114.554 0.024 0.000 2.791 137 T HA 0.388 4.764 4.350 0.043 0.000 0.288 137 T C -0.592 174.129 174.700 0.035 0.000 0.999 137 T CA -0.627 61.489 62.100 0.027 0.000 0.952 137 T CB 0.797 69.678 68.868 0.021 0.000 0.938 137 T HN 0.269 nan 8.240 nan 0.000 0.444 138 M N 3.737 123.365 119.600 0.047 0.000 2.383 138 M HA 0.482 4.988 4.480 0.043 0.000 0.325 138 M C -0.808 175.547 176.300 0.092 0.000 1.092 138 M CA -1.186 54.154 55.300 0.067 0.000 0.961 138 M CB 1.657 34.299 32.600 0.071 0.000 1.672 138 M HN 0.388 nan 8.290 nan 0.000 0.438 139 L N 4.122 125.416 121.223 0.118 0.000 2.264 139 L HA 0.591 4.957 4.340 0.043 0.000 0.289 139 L C -1.058 176.038 176.870 0.377 0.000 1.044 139 L CA -0.246 54.701 54.840 0.178 0.000 0.807 139 L CB 0.942 43.036 42.059 0.059 0.000 1.192 139 L HN 0.505 nan 8.230 nan 0.000 0.425 140 V N 4.456 124.572 119.914 0.337 0.000 2.487 140 V HA 0.374 4.520 4.120 0.043 0.000 0.298 140 V C -0.076 176.101 176.094 0.139 0.000 1.028 140 V CA -0.859 61.583 62.300 0.235 0.000 0.860 140 V CB 1.634 33.521 31.823 0.107 0.000 0.991 140 V HN 0.732 nan 8.190 nan 0.000 0.427 141 N N 3.372 121.915 118.700 -0.261 0.000 2.739 141 N HA 0.052 4.818 4.740 0.043 0.000 0.266 141 N C 0.697 176.115 175.510 -0.154 0.000 1.168 141 N CA -0.153 52.692 53.050 -0.342 0.000 1.055 141 N CB 0.538 38.436 38.487 -0.982 0.000 1.393 141 N HN 0.833 nan 8.380 nan 0.000 0.514 142 T N -0.452 114.096 114.554 -0.010 0.000 3.419 142 T HA 0.199 4.575 4.350 0.043 0.000 0.228 142 T C 0.494 175.206 174.700 0.020 0.000 0.939 142 T CA -0.666 61.430 62.100 -0.007 0.000 0.992 142 T CB -0.769 68.113 68.868 0.024 0.000 1.186 142 T HN 0.400 nan 8.240 nan 0.000 0.612 143 T N -2.149 112.404 114.554 -0.002 0.000 2.883 143 T HA 0.588 4.964 4.350 0.043 0.000 0.296 143 T C -2.795 171.825 174.700 -0.132 0.000 1.117 143 T CA -1.970 60.147 62.100 0.029 0.000 1.006 143 T CB 2.214 71.224 68.868 0.236 0.000 1.191 143 T HN -0.170 nan 8.240 nan 0.000 0.508 144 P HA 0.201 nan 4.420 nan 0.000 0.249 144 P C -0.809 176.107 177.300 -0.641 0.000 1.241 144 P CA 0.159 62.995 63.100 -0.440 0.000 0.781 144 P CB -0.447 30.922 31.700 -0.552 0.000 1.088 145 Y N -0.511 119.555 120.300 -0.391 0.000 2.446 145 Y HA 0.418 4.993 4.550 0.041 0.000 0.338 145 Y C 0.940 176.275 175.900 -0.942 0.000 1.055 145 Y CA -1.231 56.531 58.100 -0.563 0.000 1.101 145 Y CB 1.148 39.325 38.460 -0.471 0.000 1.221 145 Y HN -0.320 nan 8.280 nan 0.000 0.460 146 I N 3.737 124.045 120.570 -0.437 0.000 2.371 146 I HA 0.202 4.398 4.170 0.043 0.000 0.290 146 I C -0.965 174.973 176.117 -0.299 0.000 1.028 146 I CA 0.041 61.145 61.300 -0.327 0.000 1.345 146 I CB 0.130 38.164 38.000 0.056 0.000 1.407 146 I HN 0.309 nan 8.210 nan 0.000 0.501 147 F N 4.360 124.405 119.950 0.157 0.000 2.556 147 F HA 0.744 5.297 4.527 0.043 0.000 0.327 147 F C 0.292 176.223 175.800 0.218 0.000 1.059 147 F CA -1.290 56.815 58.000 0.175 0.000 0.953 147 F CB 1.425 40.553 39.000 0.213 0.000 1.227 147 F HN 0.330 nan 8.300 nan 0.000 0.478 148 A N 2.419 125.474 122.820 0.391 0.000 2.293 148 A HA 0.752 5.098 4.320 0.043 0.000 0.312 148 A C -1.110 176.591 177.584 0.195 0.000 1.309 148 A CA -0.372 51.822 52.037 0.261 0.000 0.839 148 A CB -0.180 18.954 19.000 0.224 0.000 1.155 148 A HN 0.602 nan 8.150 nan 0.000 0.501 149 I N 2.580 123.232 120.570 0.137 0.000 2.339 149 I HA 0.414 4.610 4.170 0.043 0.000 0.290 149 I C 1.350 177.483 176.117 0.026 0.000 0.994 149 I CA 0.326 61.658 61.300 0.053 0.000 1.191 149 I CB 2.122 40.092 38.000 -0.051 0.000 1.343 149 I HN 0.677 nan 8.210 nan 0.000 0.458 150 G N 3.098 111.917 108.800 0.031 0.000 2.492 150 G HA2 0.102 4.088 3.960 0.043 0.000 0.214 150 G HA3 0.102 4.088 3.960 0.043 0.000 0.214 150 G C 0.445 175.347 174.900 0.002 0.000 1.147 150 G CA 0.324 45.438 45.100 0.024 0.000 0.809 150 G HN 0.502 nan 8.290 nan 0.000 0.533 151 S N -0.956 114.739 115.700 -0.008 0.000 2.543 151 S HA 0.582 5.077 4.470 0.043 0.000 0.273 151 S C -1.561 173.025 174.600 -0.024 0.000 1.152 151 S CA -0.729 57.461 58.200 -0.016 0.000 0.910 151 S CB 0.825 64.019 63.200 -0.011 0.000 1.105 151 S HN 0.118 nan 8.310 nan 0.000 0.465 152 L N 4.177 125.383 121.223 -0.028 0.000 2.313 152 L HA 0.638 5.004 4.340 0.043 0.000 0.283 152 L C -1.295 175.563 176.870 -0.020 0.000 1.013 152 L CA -1.004 53.819 54.840 -0.028 0.000 0.816 152 L CB 1.403 43.439 42.059 -0.037 0.000 1.236 152 L HN 0.401 nan 8.230 nan 0.000 0.419 153 L N 2.816 124.029 121.223 -0.016 0.000 2.341 153 L HA 0.393 4.759 4.340 0.043 0.000 0.278 153 L C 0.048 176.912 176.870 -0.010 0.000 1.005 153 L CA -0.587 54.244 54.840 -0.015 0.000 0.818 153 L CB 1.445 43.493 42.059 -0.019 0.000 1.259 153 L HN 0.569 nan 8.230 nan 0.000 0.418 154 D N 1.240 121.634 120.400 -0.009 0.000 2.398 154 D HA 0.154 4.820 4.640 0.043 0.000 0.264 154 D C 1.278 177.575 176.300 -0.005 0.000 1.263 154 D CA -0.074 53.923 54.000 -0.005 0.000 1.037 154 D CB 0.321 41.118 40.800 -0.004 0.000 1.101 154 D HN 0.553 nan 8.370 nan 0.000 0.551 155 G N -1.216 107.582 108.800 -0.003 0.000 2.708 155 G HA2 -0.198 3.788 3.960 0.043 0.000 0.210 155 G HA3 -0.198 3.788 3.960 0.043 0.000 0.210 155 G C 0.997 175.893 174.900 -0.006 0.000 1.141 155 G CA 0.108 45.206 45.100 -0.003 0.000 0.788 155 G HN 0.355 nan 8.290 nan 0.000 0.531 156 N N 0.558 119.254 118.700 -0.007 0.000 2.305 156 N HA 0.052 4.818 4.740 0.043 0.000 0.179 156 N C 1.140 176.643 175.510 -0.013 0.000 1.019 156 N CA 0.919 53.963 53.050 -0.009 0.000 0.869 156 N CB 0.211 38.693 38.487 -0.008 0.000 1.000 156 N HN 0.213 nan 8.380 nan 0.000 0.431 157 G N 0.074 108.864 108.800 -0.015 0.000 2.675 157 G HA2 0.547 4.532 3.960 0.043 0.000 0.297 157 G HA3 0.547 4.532 3.960 0.043 0.000 0.297 157 G C -0.214 174.676 174.900 -0.015 0.000 1.399 157 G CA -0.357 44.735 45.100 -0.014 0.000 0.981 157 G HN 0.324 nan 8.290 nan 0.000 0.519 158 K N 1.873 122.265 120.400 -0.012 0.000 2.102 158 K HA 0.598 4.944 4.320 0.043 0.000 0.244 158 K C 0.533 177.126 176.600 -0.013 0.000 1.021 158 K CA -0.670 55.610 56.287 -0.012 0.000 0.913 158 K CB 0.572 nan 32.500 nan 0.000 1.062 158 K HN 0.697 nan 8.250 nan 0.000 0.485 159 K N 0.989 121.382 120.400 -0.013 0.000 2.412 159 K HA 0.193 4.539 4.320 0.043 0.000 0.281 159 K C -0.637 175.957 176.600 -0.011 0.000 1.027 159 K CA -0.002 56.277 56.287 -0.013 0.000 0.989 159 K CB 0.026 32.519 32.500 -0.012 0.000 0.935 159 K HN 0.524 nan 8.250 nan 0.000 0.475 160 I N 3.618 124.181 120.570 -0.012 0.000 2.365 160 I HA 0.159 4.355 4.170 0.043 0.000 0.291 160 I C 0.290 176.400 176.117 -0.012 0.000 1.004 160 I CA -0.541 60.752 61.300 -0.011 0.000 1.311 160 I CB 1.638 39.631 38.000 -0.012 0.000 1.401 160 I HN 0.669 nan 8.210 nan 0.000 0.491 161 A N 4.714 127.529 122.820 -0.008 0.000 2.354 161 A HA 0.622 4.968 4.320 0.043 0.000 0.269 161 A C 0.125 177.704 177.584 -0.008 0.000 1.109 161 A CA -0.225 51.808 52.037 -0.007 0.000 0.800 161 A CB 0.272 19.270 19.000 -0.004 0.000 1.045 161 A HN 0.741 nan 8.150 nan 0.000 0.489 162 T N -0.029 114.520 114.554 -0.009 0.000 2.876 162 T HA 0.593 4.969 4.350 0.043 0.000 0.289 162 T C -0.516 174.182 174.700 -0.002 0.000 1.014 162 T CA -0.622 61.473 62.100 -0.009 0.000 0.986 162 T CB 1.328 70.185 68.868 -0.018 0.000 1.021 162 T HN 0.699 nan 8.240 nan 0.000 0.458 163 D N 1.235 121.636 120.400 0.001 0.000 2.414 163 D HA 0.255 4.920 4.640 0.043 0.000 0.251 163 D C 1.681 177.986 176.300 0.008 0.000 1.252 163 D CA 0.049 54.052 54.000 0.006 0.000 0.999 163 D CB -0.350 40.454 40.800 0.008 0.000 1.093 163 D HN 0.644 nan 8.370 nan 0.000 0.515 164 N N -0.635 118.071 118.700 0.012 0.000 2.104 164 N HA -0.115 4.651 4.740 0.043 0.000 0.190 164 N C 1.993 177.515 175.510 0.021 0.000 1.024 164 N CA 1.833 54.893 53.050 0.016 0.000 0.853 164 N CB -1.450 nan 38.487 nan 0.000 1.008 164 N HN 0.601 nan 8.380 nan 0.000 0.424 165 G N -1.013 107.799 108.800 0.020 0.000 2.422 165 G HA2 -0.074 3.912 3.960 0.043 0.000 0.218 165 G HA3 -0.074 3.912 3.960 0.043 0.000 0.218 165 G C 1.745 176.661 174.900 0.027 0.000 1.140 165 G CA 1.762 46.878 45.100 0.026 0.000 0.775 165 G HN 0.527 nan 8.290 nan 0.000 0.545 166 T N 0.690 115.255 114.554 0.017 0.000 2.896 166 T HA -0.042 4.334 4.350 0.043 0.000 0.263 166 T C 2.683 177.383 174.700 -0.001 0.000 1.050 166 T CA 1.552 63.656 62.100 0.007 0.000 1.140 166 T CB -0.327 68.539 68.868 -0.003 0.000 0.877 166 T HN 0.251 nan 8.240 nan 0.000 0.457 167 T N 1.867 116.424 114.554 0.004 0.000 2.746 167 T HA -0.150 4.226 4.350 0.043 0.000 0.267 167 T C 2.076 176.790 174.700 0.025 0.000 1.039 167 T CA 1.338 63.442 62.100 0.006 0.000 1.142 167 T CB -0.252 68.624 68.868 0.013 0.000 0.866 167 T HN 0.242 nan 8.240 nan 0.000 0.444 168 Q N 1.301 121.124 119.800 0.038 0.000 2.046 168 Q HA 0.013 4.379 4.340 0.043 0.000 0.200 168 Q C 2.153 178.200 176.000 0.077 0.000 0.975 168 Q CA 1.637 57.477 55.803 0.061 0.000 0.836 168 Q CB -0.183 28.591 28.738 0.059 0.000 0.896 168 Q HN 0.392 nan 8.270 nan 0.000 0.428 169 K N -0.323 120.119 120.400 0.069 0.000 2.063 169 K HA -0.114 4.232 4.320 0.043 0.000 0.208 169 K C 1.996 178.662 176.600 0.110 0.000 1.048 169 K CA 1.437 57.782 56.287 0.098 0.000 0.928 169 K CB -0.216 32.337 32.500 0.089 0.000 0.713 169 K HN 0.235 nan 8.250 nan 0.000 0.442 170 L N 0.802 122.033 121.223 0.013 0.000 2.275 170 L HA -0.134 4.231 4.340 0.043 0.000 0.215 170 L C 1.951 178.861 176.870 0.067 0.000 1.119 170 L CA 0.669 55.465 54.840 -0.074 0.000 0.790 170 L CB -0.224 41.730 42.059 -0.174 0.000 0.919 170 L HN 0.193 nan 8.230 nan 0.000 0.443 171 L N -0.687 120.594 121.223 0.097 0.000 2.478 171 L HA -0.043 4.323 4.340 0.043 0.000 0.223 171 L C 0.839 177.810 176.870 0.169 0.000 1.140 171 L CA 0.494 55.416 54.840 0.136 0.000 0.842 171 L CB 0.010 42.144 42.059 0.126 0.000 0.953 171 L HN 0.350 nan 8.230 nan 0.000 0.452 172 M N -0.793 118.912 119.600 0.176 0.000 3.189 172 M HA 0.198 4.703 4.480 0.043 0.000 0.365 172 M C -0.651 175.780 176.300 0.218 0.000 1.447 172 M CA -0.334 55.056 55.300 0.149 0.000 0.739 172 M CB 0.374 33.034 32.600 0.100 0.000 1.411 172 M HN -0.140 nan 8.290 nan 0.000 0.494 173 F N 3.297 123.291 119.950 0.072 0.000 2.541 173 F HA 0.377 4.918 4.527 0.023 0.000 0.347 173 F C 0.177 175.975 175.800 -0.003 0.000 1.242 173 F CA -0.490 57.555 58.000 0.075 0.000 1.123 173 F CB 0.362 39.466 39.000 0.174 0.000 1.354 173 F HN 0.202 nan 8.300 nan 0.000 0.621 174 M N 6.821 126.334 119.600 -0.145 0.000 2.250 174 M HA 0.260 4.766 4.480 0.043 0.000 0.344 174 M C -2.107 173.967 176.300 -0.378 0.000 1.150 174 M CA -2.736 52.423 55.300 -0.236 0.000 1.147 174 M CB 0.133 32.649 32.600 -0.140 0.000 1.498 174 M HN 0.208 nan 8.290 nan 0.000 0.461 175 P HA 0.036 nan 4.420 nan 0.000 0.257 175 P C 0.850 178.004 177.300 -0.242 0.000 1.162 175 P CA 1.363 64.279 63.100 -0.308 0.000 0.762 175 P CB 0.208 31.758 31.700 -0.249 0.000 0.753 176 G N 2.319 110.976 108.800 -0.237 0.000 2.199 176 G HA2 -0.207 3.778 3.960 0.043 0.000 0.254 176 G HA3 -0.207 3.778 3.960 0.043 0.000 0.254 176 G C 0.019 174.833 174.900 -0.144 0.000 0.982 176 G CA -0.217 44.788 45.100 -0.157 0.000 0.632 176 G HN 0.481 nan 8.290 nan 0.000 0.529 177 D N 1.324 121.592 120.400 -0.220 0.000 2.362 177 D HA 0.492 5.158 4.640 0.043 0.000 0.242 177 D C 0.755 177.063 176.300 0.013 0.000 1.132 177 D CA 0.678 54.624 54.000 -0.090 0.000 0.907 177 D CB 0.850 41.635 40.800 -0.026 0.000 1.195 177 D HN 0.803 nan 8.370 nan 0.000 0.429 178 E N -0.981 119.295 120.200 0.127 0.000 2.218 178 E HA 0.543 4.919 4.350 0.043 0.000 0.263 178 E C -1.538 175.183 176.600 0.202 0.000 0.879 178 E CA -0.938 55.569 56.400 0.179 0.000 0.762 178 E CB 1.454 31.211 29.700 0.095 0.000 1.166 178 E HN 0.006 nan 8.360 nan 0.000 0.415 179 V N 3.604 123.661 119.914 0.239 0.000 2.407 179 V HA 0.185 4.331 4.120 0.043 0.000 0.291 179 V C -0.087 176.050 176.094 0.072 0.000 1.018 179 V CA -0.808 61.573 62.300 0.134 0.000 0.842 179 V CB 1.428 33.300 31.823 0.080 0.000 0.996 179 V HN 0.824 nan 8.190 nan 0.000 0.426 180 Q N 3.769 123.601 119.800 0.053 0.000 2.247 180 Q HA 0.330 4.696 4.340 0.043 0.000 0.288 180 Q C -0.544 175.465 176.000 0.015 0.000 1.079 180 Q CA -0.004 55.819 55.803 0.035 0.000 0.932 180 Q CB 0.973 29.729 28.738 0.030 0.000 1.133 180 Q HN 0.786 nan 8.270 nan 0.000 0.377 181 V N 1.340 121.261 119.914 0.011 0.000 2.769 181 V HA 0.524 4.669 4.120 0.043 0.000 0.312 181 V C -0.722 175.373 176.094 0.003 0.000 1.061 181 V CA -0.952 61.346 62.300 -0.004 0.000 0.931 181 V CB 1.978 33.792 31.823 -0.016 0.000 1.010 181 V HN 0.770 nan 8.190 nan 0.000 0.433 182 K N 2.914 123.314 120.400 -0.000 0.000 3.045 182 K HA 0.690 5.035 4.320 0.043 0.000 0.214 182 K C 0.111 176.712 176.600 0.002 0.000 1.213 182 K CA 0.116 56.405 56.287 0.003 0.000 1.111 182 K CB 0.976 33.478 32.500 0.004 0.000 1.454 182 K HN 1.179 nan 8.250 nan 0.000 0.498 183 G N 0.323 109.124 108.800 0.002 0.000 2.523 183 G HA2 0.018 4.004 3.960 0.043 0.000 0.291 183 G HA3 0.018 4.004 3.960 0.043 0.000 0.291 183 G C -1.641 173.261 174.900 0.004 0.000 1.450 183 G CA -0.870 44.231 45.100 0.002 0.000 0.790 183 G HN 0.278 nan 8.290 nan 0.000 0.496 184 N N 0.893 119.596 118.700 0.004 0.000 2.739 184 N HA 0.228 4.994 4.740 0.043 0.000 0.266 184 N C 0.389 175.903 175.510 0.006 0.000 1.168 184 N CA -0.293 52.762 53.050 0.007 0.000 1.055 184 N CB 0.387 38.878 38.487 0.007 0.000 1.393 184 N HN 0.250 nan 8.380 nan 0.000 0.514 185 V N 3.233 123.151 119.914 0.006 0.000 2.599 185 V HA -0.035 4.110 4.120 0.043 0.000 0.300 185 V C 1.332 177.432 176.094 0.011 0.000 1.034 185 V CA 0.070 62.372 62.300 0.004 0.000 1.115 185 V CB 1.329 33.152 31.823 0.001 0.000 0.934 185 V HN 0.386 nan 8.190 nan 0.000 0.485 186 V N 3.661 123.580 119.914 0.009 0.000 3.359 186 V HA 0.226 4.371 4.120 0.043 0.000 0.245 186 V C 0.657 176.762 176.094 0.018 0.000 1.247 186 V CA 0.814 63.122 62.300 0.013 0.000 1.145 186 V CB 0.246 32.074 31.823 0.007 0.000 0.906 186 V HN 0.870 nan 8.190 nan 0.000 0.464 187 K N -0.051 120.357 120.400 0.012 0.000 2.480 187 K HA 0.733 5.079 4.320 0.043 0.000 0.258 187 K C -1.530 175.078 176.600 0.014 0.000 0.990 187 K CA -0.629 55.669 56.287 0.018 0.000 0.857 187 K CB 3.202 35.700 32.500 -0.003 0.000 1.384 187 K HN 0.015 nan 8.250 nan 0.000 0.446 188 V N -1.746 118.189 119.914 0.035 0.000 2.925 188 V HA 0.514 4.659 4.120 0.043 0.000 0.311 188 V C -1.243 174.877 176.094 0.043 0.000 1.104 188 V CA -1.024 61.291 62.300 0.025 0.000 0.954 188 V CB 1.996 33.827 31.823 0.014 0.000 1.022 188 V HN 0.578 nan 8.190 nan 0.000 0.427 189 D N 2.350 122.761 120.400 0.018 0.000 2.210 189 D HA 0.711 5.377 4.640 0.043 0.000 0.249 189 D C -0.217 176.127 176.300 0.073 0.000 1.078 189 D CA 0.421 54.435 54.000 0.023 0.000 0.875 189 D CB 1.772 42.569 40.800 -0.004 0.000 1.175 189 D HN 0.876 nan 8.370 nan 0.000 0.440 190 S N 1.361 117.139 115.700 0.130 0.000 2.541 190 S HA 0.508 5.004 4.470 0.043 0.000 0.271 190 S C -1.290 173.408 174.600 0.163 0.000 1.133 190 S CA -0.828 57.461 58.200 0.148 0.000 0.876 190 S CB 0.604 63.894 63.200 0.149 0.000 1.105 190 S HN 0.300 nan 8.310 nan 0.000 0.470 191 L N 4.903 126.210 121.223 0.140 0.000 2.319 191 L HA 0.393 4.759 4.340 0.043 0.000 0.280 191 L C 0.780 177.717 176.870 0.111 0.000 1.099 191 L CA -0.862 54.054 54.840 0.126 0.000 0.828 191 L CB 0.336 42.468 42.059 0.123 0.000 1.150 191 L HN 0.761 nan 8.230 nan 0.000 0.442 192 N N 1.264 120.030 118.700 0.109 0.000 2.366 192 N HA 0.005 4.771 4.740 0.043 0.000 0.277 192 N C 0.449 175.929 175.510 -0.051 0.000 1.275 192 N CA -0.450 52.635 53.050 0.058 0.000 0.964 192 N CB 0.366 38.937 38.487 0.140 0.000 1.167 192 N HN 0.396 nan 8.380 nan 0.000 0.568 193 D N -1.391 118.904 120.400 -0.174 0.000 2.239 193 D HA -0.183 4.482 4.640 0.043 0.000 0.202 193 D C 0.265 176.274 176.300 -0.486 0.000 0.993 193 D CA 1.579 55.337 54.000 -0.404 0.000 0.874 193 D CB -0.268 40.208 40.800 -0.540 0.000 0.922 193 D HN 0.574 nan 8.370 nan 0.000 0.464 194 Y N -1.088 119.184 120.300 -0.047 0.000 2.607 194 Y HA 0.364 4.941 4.550 0.045 0.000 0.266 194 Y C 1.649 177.537 175.900 -0.021 0.000 1.178 194 Y CA -0.063 58.008 58.100 -0.048 0.000 1.226 194 Y CB 0.510 38.945 38.460 -0.041 0.000 1.144 194 Y HN -0.060 nan 8.280 nan 0.000 0.528 195 G N 0.766 109.620 108.800 0.090 0.000 2.198 195 G HA2 -0.310 3.676 3.960 0.043 0.000 0.260 195 G HA3 -0.310 3.676 3.960 0.043 0.000 0.260 195 G C -0.199 174.757 174.900 0.093 0.000 1.025 195 G CA 0.022 45.177 45.100 0.091 0.000 0.769 195 G HN 0.470 nan 8.290 nan 0.000 0.507 196 E N -0.465 119.797 120.200 0.104 0.000 2.227 196 E HA 0.499 4.875 4.350 0.043 0.000 0.282 196 E C 0.590 177.234 176.600 0.072 0.000 1.015 196 E CA -0.759 55.687 56.400 0.077 0.000 0.823 196 E CB 1.438 31.183 29.700 0.075 0.000 1.081 196 E HN 0.232 nan 8.360 nan 0.000 0.396 197 L N 3.803 125.053 121.223 0.045 0.000 2.433 197 L HA 0.080 4.446 4.340 0.043 0.000 0.275 197 L C -0.052 176.812 176.870 -0.010 0.000 1.128 197 L CA 0.510 55.370 54.840 0.034 0.000 0.875 197 L CB 0.211 42.279 42.059 0.014 0.000 1.171 197 L HN 0.541 nan 8.230 nan 0.000 0.463 198 Q N 2.009 121.800 119.800 -0.014 0.000 2.458 198 Q HA 0.480 4.846 4.340 0.043 0.000 0.282 198 Q C -0.930 174.855 176.000 -0.359 0.000 1.106 198 Q CA -0.816 54.864 55.803 -0.206 0.000 0.814 198 Q CB 2.604 31.191 28.738 -0.253 0.000 1.425 198 Q HN 0.447 nan 8.270 nan 0.000 0.437 199 T N 0.697 114.903 114.554 -0.580 0.000 2.829 199 T HA 0.551 4.927 4.350 0.043 0.000 0.282 199 T C -1.279 172.983 174.700 -0.730 0.000 0.990 199 T CA -0.480 61.345 62.100 -0.458 0.000 1.028 199 T CB 0.398 69.107 68.868 -0.265 0.000 0.951 199 T HN 0.332 nan 8.240 nan 0.000 0.460 200 W N 0.808 122.060 121.300 -0.079 0.000 2.915 200 W HA 0.441 5.126 4.660 0.043 0.000 0.337 200 W C -0.216 176.261 176.519 -0.070 0.000 1.102 200 W CA -0.904 56.389 57.345 -0.086 0.000 1.224 200 W CB 1.356 30.736 29.460 -0.132 0.000 1.416 200 W HN 0.377 nan 8.180 nan 0.000 0.503 201 T N 4.448 119.115 114.554 0.188 0.000 2.771 201 T HA 0.437 4.812 4.350 0.043 0.000 0.291 201 T C 0.258 175.017 174.700 0.099 0.000 0.954 201 T CA -0.494 61.666 62.100 0.100 0.000 1.045 201 T CB 0.043 68.949 68.868 0.065 0.000 0.917 201 T HN 0.368 nan 8.240 nan 0.000 0.484 202 I N 0.874 121.484 120.570 0.067 0.000 3.223 202 I HA 0.524 4.720 4.170 0.043 0.000 0.317 202 I C 0.704 176.849 176.117 0.047 0.000 1.050 202 I CA -0.881 60.451 61.300 0.053 0.000 1.069 202 I CB 0.429 38.460 38.000 0.052 0.000 1.406 202 I HN 0.425 nan 8.210 nan 0.000 0.596 203 N N 0.341 119.069 118.700 0.046 0.000 2.828 203 N HA -0.185 4.580 4.740 0.043 0.000 0.248 203 N C 0.576 176.107 175.510 0.035 0.000 1.044 203 N CA 1.288 54.363 53.050 0.042 0.000 0.851 203 N CB -0.847 37.663 38.487 0.039 0.000 1.136 203 N HN 0.736 nan 8.380 nan 0.000 0.572 204 K N -0.250 120.171 120.400 0.036 0.000 2.099 204 K HA 0.068 4.414 4.320 0.043 0.000 0.203 204 K C 0.585 177.201 176.600 0.027 0.000 1.047 204 K CA 0.687 56.994 56.287 0.033 0.000 0.963 204 K CB 0.177 32.700 32.500 0.039 0.000 0.759 204 K HN 0.013 nan 8.250 nan 0.000 0.451 205 K N 1.557 121.973 120.400 0.026 0.000 2.168 205 K HA 0.152 4.497 4.320 0.043 0.000 0.239 205 K C -0.447 176.168 176.600 0.026 0.000 0.999 205 K CA -0.533 55.767 56.287 0.023 0.000 0.900 205 K CB 1.079 33.589 32.500 0.017 0.000 1.111 205 K HN -0.090 nan 8.250 nan 0.000 0.452 206 K N 2.653 123.067 120.400 0.023 0.000 2.453 206 K HA 0.036 4.382 4.320 0.043 0.000 0.280 206 K C -2.117 174.499 176.600 0.026 0.000 1.045 206 K CA -0.899 55.401 56.287 0.022 0.000 1.059 206 K CB -0.033 32.478 32.500 0.017 0.000 0.901 206 K HN 0.130 nan 8.250 nan 0.000 0.475 207 P HA 0.002 nan 4.420 nan 0.000 0.267 207 P C -1.216 176.092 177.300 0.013 0.000 1.205 207 P CA -0.144 62.971 63.100 0.025 0.000 0.765 207 P CB 1.058 32.771 31.700 0.022 0.000 0.828 208 A N 3.534 126.358 122.820 0.007 0.000 2.491 208 A HA 0.374 4.720 4.320 0.043 0.000 0.261 208 A C 1.570 179.143 177.584 -0.018 0.000 1.101 208 A CA 0.348 52.377 52.037 -0.013 0.000 0.772 208 A CB -0.224 18.755 19.000 -0.035 0.000 1.043 208 A HN 0.615 nan 8.150 nan 0.000 0.501 209 A N 4.667 127.477 122.820 -0.016 0.000 1.898 209 A HA 0.063 4.409 4.320 0.043 0.000 0.216 209 A C -0.118 177.453 177.584 -0.022 0.000 1.181 209 A CA 1.401 53.429 52.037 -0.014 0.000 0.620 209 A CB -1.525 17.469 19.000 -0.010 0.000 0.819 209 A HN 0.632 nan 8.150 nan 0.000 0.442 210 P HA -0.039 nan 4.420 nan 0.000 0.238 210 P C -0.055 177.220 177.300 -0.042 0.000 1.175 210 P CA 0.959 64.038 63.100 -0.035 0.000 0.757 210 P CB -0.054 31.620 31.700 -0.042 0.000 0.839 211 E N 0.000 120.175 120.200 -0.042 0.000 2.725 211 E HA 0.000 4.376 4.350 0.043 0.000 0.291 211 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 211 E CB 0.000 29.650 29.700 -0.084 0.000 0.812 211 E HN 0.000 nan 8.360 nan 0.000 0.440